CID 135509080

Guanosine 5'-triphosphate p3-[1-(2-nitrophenyl)ethyl ester]

Structural Information

Molecular Formula
C18H23N6O16P3
SMILES
C[C@H](C1=CC=CC=C1[N+](=O)[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O
InChI
InChI=1S/C18H23N6O16P3/c1-8(9-4-2-3-5-10(9)24(28)29)38-42(32,33)40-43(34,35)39-41(30,31)36-6-11-13(25)14(26)17(37-11)23-7-20-12-15(23)21-18(19)22-16(12)27/h2-5,7-8,11,13-14,17,25-26H,6H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H3,19,21,22,27)/t8-,11-,13-,14-,17-/m1/s1
InChIKey
NYWDUFBXCCSYMK-JPDTYCKISA-N
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.0383 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.04558 218.8
[M+Na]+ 695.02752 224.6
[M-H]- 671.03102 218.8
[M+NH4]+ 690.07212 221.3
[M+K]+ 711.00146 220.6
[M+H-H2O]+ 655.03556 205.3
[M+HCOO]- 717.03650 223.4
[M+CH3COO]- 731.05215 253.2
[M+Na-2H]- 693.01297 226.1
[M]+ 672.03775 230.9
[M]- 672.03885 230.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.